5-(1H-imidazol-4-ylmethyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 509353
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nn2c(c1)CN(Cc1nc[nH]c1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1c[nH]cn1)Nc1ccccc1
• InChI: InChI=1S/C17H18N6O/c24-17(20-13-4-2-1-3-5-13)16-8-15-11-22(6-7-23(15)21-16)10-14-9-18-12-19-14/h1-5,8-9,12H,6-7,10-11H2,(H,18,19)(H,20,24)
• InChIKey: GKVNKAAFKGUCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-4-ylmethyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1H-imidazol-4-ylmethyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(1H-imidazol-4-ylmethyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.392845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5987705
• LogD (pH = 7.4): 1.228172
• Log P: 1.256189
• 摩尔折射率: 103.6193 cm^3
• 极化性: 34.24844 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.33
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4